C18H19ClN2S.2CH4O3S.1/2H2O
TL;DR: C18H19ClN2S.2CH4O3S.1/2H2O (CAS 73225-61-3) is a chemical compound with molecular formula C20H27ClN2O6S3 and molecular weight 522.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine;methanesulfonic acid
Also Known As: C18H19ClN2S.2CH4O3S.1/2H2O, 2-Chloro-10-piperazino-10,11-dihydrodibenzo(b,f)thiepin dimethanesulfonate hemihydrate, C18-H19-Cl-N2-S.2C-H4-O3-S.1/2H2-O, Piperazine, 1-(2-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, methanesulfonate, hydrate (2:4:1), 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine; methanesulfonic acid
| Molecular Formula | C20H27ClN2O6S3 |
|---|---|
| Molecular Weight | 522.07 g/mol |
| LogP | 3.0016 |
| Topological Polar Surface Area | 124.01 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 1 |
| Exact Mass | 522.07196 |
| Heavy Atoms | 32 |
| Complexity | 1073.905 |
Chemical Identifiers
| CAS Number | 73225-61-3 |
|---|---|
| SMILES | CS(=O)(=O)O.CS(=O)(=O)O.C1CN(CCN1)C2CC3=C(C=CC(=C3)Cl)SC4=CC=CC=C24 |
Product Overview
C18H19ClN2S.2CH4O3S.1/2H2O (CAS 73225-61-3), with molecular formula C20H27ClN2O6S3 and molecular weight 522.07 g/mol. IUPAC: 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine;methanesulfonic acid.
Chemical Property Profile of C18H19ClN2S.2CH4O3S.1/2H2O
Property Insights of C18H19ClN2S.2CH4O3S.1/2H2O
The XLogP value of 3.0016 indicates that C18H19ClN2S.2CH4O3S.1/2H2O is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 124.01 Ų falls within the moderate polarity range, balancing permeability and solubility for C18H19ClN2S.2CH4O3S.1/2H2O. Following Lipinski's Rule of Five, C18H19ClN2S.2CH4O3S.1/2H2O has 3 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of C18H19ClN2S.2CH4O3S.1/2H2O?
The CAS number of C18H19ClN2S.2CH4O3S.1/2H2O is 73225-61-3.
What is the molecular formula of C18H19ClN2S.2CH4O3S.1/2H2O?
The molecular formula of C18H19ClN2S.2CH4O3S.1/2H2O is C20H27ClN2O6S3.
What is the molecular weight of C18H19ClN2S.2CH4O3S.1/2H2O?
The molecular weight of C18H19ClN2S.2CH4O3S.1/2H2O is 522.07 g/mol.
Where can I buy C18H19ClN2S.2CH4O3S.1/2H2O?
You can request a quote for C18H19ClN2S.2CH4O3S.1/2H2O directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C18H19ClN2S.2CH4O3S.1/2H2O?
Yes, KEHONG BIO provides custom synthesis services for C18H19ClN2S.2CH4O3S.1/2H2O and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.